ChemSpider 2D Image | Glyceryl acetate | C5H8O5

Glyceryl acetate

  • Molecular FormulaC5H8O5
  • Average mass148.114 Da
  • Monoisotopic mass148.037170 Da
  • ChemSpider ID15572562

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,3-Dihydroxypropansäureessigsäureanhydrid [German] [ACD/IUPAC Name]
Acetic 2,3-dihydroxypropanoic anhydride [ACD/IUPAC Name]
Anhydride acétique-2,3-dihydroxypropanoïque [French] [ACD/IUPAC Name]
Glyceryl acetate
1823381-15-2 [RN]
monoacetone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 282.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 121.5±18.1 °C
Index of Refraction: 1.473
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.23
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.23
Polar Surface Area: 84 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 107.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0131  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -4.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9945
   Biowin2 (Non-Linear Model)     :   0.9586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8929  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.6473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8822
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6 Pa (0.012 mm Hg)
  Log Koa (Koawin est  ): 3.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  7.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-005 
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  5.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9321 E-12 cm3/molecule-sec
      Half-Life =     1.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.430E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.370  minutes
  Kb Half-Life at pH 7:      13.704  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2640  hours   (110 days)
    Half-Life from Model Lake : 2.891E+004  hours   (1204 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.32            37           1000       
   Water     44.4            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 404 hr

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